Crystallography Open Database

Information card for entry 4315064

Preview

Coordinates	4315064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H190 B2 Cl4 Li2 N4 O14 Y2
Calculated formula	C116 H190 B2 Cl4 Li2 N4 O14 Y2
SMILES	B1(c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)[Y]2(Cl)(N1c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)[Cl][Y]1(N(c3c(cccc3C(C)C)C(C)C)B(c3ccccc3)N1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)(Cl)[Cl]2.O1CCCC1.O1CCCC1.O1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
Title of publication	Lanthanide Complexes of Boraamidinate Ligands: Synthesis and X-ray Structures of {[Li(THF)4][bamLnCl2(THF)]}2 (bam= [PhB(NDipp)2]2-; Ln = Y, Pr, Nd, Sm, Ho, Er, Yb) and {bamLnCl(THF)2}2 (Ln = Y, Sm)
Authors of publication	Andrea M. Corrente; Tristram Chivers
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	2457 - 2463
a	13.385 ± 0.003 Å
b	21.503 ± 0.004 Å
c	22.053 ± 0.004 Å
α	90°
β	102.88 ± 0.03°
γ	90°
Cell volume	6188 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179230 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/50.	4315064.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315064.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315064.cif
8207	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4315064 via cif-deposit CGI script.	4315064.cif